The singlet ground state geometry of CoIII(diiminato)(NPh) was optimized with sf-X2C-PBE0/def2-SVP[1]}, [2]},
without symmetry restrictions. As can be seen from Fig. REF , the Co atom is located almost at the center of the molecular skeleton, the imido nitrogen (N\(_{\textrm {imido}}\) ) is on the y axis,
the 1,3-propanediiminato and phenylimido groups are in the xy plane, whereas the two terminal phenyl groups are perpendicular to the xy plane (see Supporting Information for
the Cartesian coordinates). The crucial coordinate of CoIII(diiminato)(NPh) is the Co-N\(_{\textrm {imido}}\)  bond, which was optimized to be 1.612 Å,
very close to the CASPT2 value of 1.632 Å[3]}.
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